4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid

C33H30ClFN6O6S — CID 166779619

About 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid

4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid (PubChem CID 166779619) has the molecular formula C33H30ClFN6O6S and a molecular weight of 693.16 g/mol. Its IUPAC name is 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid
• PubChem CID: 166779619
• Molecular Formula: C33H30ClFN6O6S
• Molecular Weight: 693.16 g/mol
• Exact Mass: 692.16
• IUPAC Name: 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4ccc(C(=O)O)cc4OC)CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C33H30ClFN6O6S/c1-46-26-14-20(31(42)43)6-5-19(26)4-3-10-40-17-22-16-39(11-12-41(22)33(40)45)18-25-27(32(44)47-2)28(23-8-7-21(35)15-24(23)34)38-29(37-25)30-36-9-13-48-30/h5-9,13-15,22,28H,10-12,16-18H2,1-2H3,(H,37,38)(H,42,43)
• InChIKey: KTXOZYDVAOKZPT-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.16
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid (CID 166779619) is 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid?

The canonical SMILES for 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4ccc(C(=O)O)cc4OC)CC3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid?

The InChIKey is KTXOZYDVAOKZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN6O6S/c1-46-26-14-20(31(42)43)6-5-19(26)4-3-10-40-17-22-16-39(11-12-41(22)33(40)45)18-25-27(32(44)47-2)28(23-8-7-21(35)15-24(23)34)38-29(37-25)30-36-9-13-48-30/h5-9,13-15,22,28H,10-12,16-18H2,1-2H3,(H,37,38)(H,42,43).

What are the key properties of 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid?

4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid has a molecular weight of 693.16 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-methoxybenzoic acid is sourced from PubChem (CID 166779619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).